ACCESSION: MSBNK-Eawag-EQ314503
RECORD_TITLE: Torsemide; LC-ESI-QFT; MS2; CE: 45; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Beck B, Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3145
CH$NAME: Torsemide
CH$NAME: SMR000466313
CH$NAME: 1-[4-(3-methylanilino)pyridin-3-yl]sulfonyl-3-propan-2-ylurea
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C16H20N4O3S
CH$EXACT_MASS: 348.12561
CH$SMILES: O=S(=O)(c2c(Nc1cc(ccc1)C)ccnc2)NC(=O)NC(C)C
CH$IUPAC: InChI=1S/C16H20N4O3S/c1-11(2)18-16(21)20-24(22,23)15-10-17-8-7-14(15)19-13-6-4-5-12(3)9-13/h4-11H,1-3H3,(H,17,19)(H2,18,20,21)
CH$LINK: CAS
56211-40-6
CH$LINK: KEGG
D00382
CH$LINK: PUBCHEM
CID:41781
CH$LINK: INCHIKEY
NGBFQHCMQULJNZ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
38123
CH$LINK: COMPTOX
DTXSID2023690
AC$INSTRUMENT: Q Exactive Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 6.7 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 349.1332
MS$FOCUSED_ION: PRECURSOR_M/Z 349.1329
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE Spline
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.9.6
PK$SPLASH: splash10-03di-0490000000-b9f43c4768937947d77f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
98.006 C4H4NS+ 1 98.0059 0.95
122.0601 C7H8NO+ 1 122.06 0.08
125.0168 C5H5N2S+ 1 125.0168 0.28
126.0008 C5H4NOS+ 1 126.0008 0.23
126.0247 C5H6N2S+ 1 126.0246 0.71
127.0085 C5H5NOS+ 1 127.0086 -1.23
127.0325 C5H7N2S+ 1 127.0324 0.19
128.0165 C5H6NOS+ 1 128.0165 0.38
137.0169 C6H5N2S+ 1 137.0168 0.47
153.0117 C6H5N2OS+ 1 153.0117 -0.07
156.0808 C11H10N+ 3 156.0808 0.41
168.0683 C3H12N4O2S+ 3 168.0675 4.18
169.0761 C11H9N2+ 3 169.076 0.5
176.0408 C9H8N2S+ 1 176.0403 3.06
177.0482 C9H9N2S+ 1 177.0481 0.87
181.0762 C12H9N2+ 3 181.076 0.97
182.084 C12H10N2+ 3 182.0838 0.72
183.0918 C4H15N4O2S+ 3 183.091 4.24
185.0711 C11H9N2O+ 2 185.0709 0.98
191.0639 C10H11N2S+ 1 191.0637 0.55
198.0788 C12H10N2O+ 2 198.0788 0.33
199.0867 C12H11N2O+ 2 199.0866 0.51
201.0482 C11H9N2S+ 1 201.0481 0.37
202.0326 C11H8NOS+ 1 202.0321 2.67
202.0561 C11H10N2S+ 1 202.0559 0.79
203.0637 C11H11N2S+ 1 203.0637 -0.42
204.0355 C10H8N2OS+ 1 204.0352 1.54
205.043 C10H9N2OS+ 1 205.043 -0.1
214.0738 C12H10N2O2+ 1 214.0737 0.8
219.0588 C11H11N2OS+ 1 219.0587 0.77
229.0433 C12H9N2OS+ 1 229.043 1.26
230.051 C12H10N2OS+ 1 230.0508 0.85
232.0302 C11H8N2O2S+ 1 232.0301 0.39
247.0538 C12H11N2O2S+ 1 247.0536 0.87
264.0804 C12H14N3O2S+ 2 264.0801 0.97
290.0596 C13H12N3O3S+ 1 290.0594 0.83
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
98.006 1127008.2 2
122.0601 12841656 26
125.0168 58868852.6 119
126.0008 3872980.2 7
126.0247 1147218.6 2
127.0085 778375.2 1
127.0325 845662 1
128.0165 2362414.5 4
137.0169 5838152 11
153.0117 3073260.3 6
156.0808 1351203.2 2
168.0683 28639929.2 58
169.0761 1232891.9 2
176.0408 494768.7 1
177.0482 926342.5 1
181.0762 2304856.5 4
182.084 11517117.7 23
183.0918 183565468 373
185.0711 2776200.6 5
191.0639 14200470.2 28
198.0788 23715408.8 48
199.0867 25550597.2 51
201.0482 20331343.8 41
202.0326 902487.3 1
202.0561 1396403.3 2
203.0637 909318.1 1
204.0355 918324.7 1
205.043 616018 1
214.0738 4912292.7 9
219.0588 59685160.3 121
229.0433 9355682.3 19
230.051 39368196.5 80
232.0302 1112034.1 2
247.0538 48427876.3 98
264.0804 491535559.9 999
290.0596 54615652.5 111
//
